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Ce2TaCo

Alexandria ALEX

Alex-ID: agm002007489 · 空间群: R-3m (#166)

基础信息

化学式
Ce2TaCo
Alex-ID
agm002007489
元素数
3
位点数
4
空间群
R-3m (#166)
晶系
trigonal
体积
78.98
ų
晶胞参数 a
2.9683
Å
晶胞参数 b
2.9683
Å
晶胞参数 c
10.4920
Å
α 角
81.87
°
β 角
81.87
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2TaCo
Co
1.00 · 25.0%
Ce
2.00 · 50.0%
Ta
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.6096
eV/atom
形成能
0.4528
eV/atom
校正后总能量
-29.0331
eV
原始总能量
-29.0331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.4876
总磁矩
0.5861
μB

其他信息

原型 ID

ABC2_83_spg166

分解产物

Ta2Co Ce CeCo

计算时间

2022-05-16 11:04:03

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002007489).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002007489
data_agm002007489
_cell_length_a     2.96826
_cell_length_b     2.96826
_cell_length_c     10.49196
_cell_angle_alpha  81.86799
_cell_angle_beta   81.86799
_cell_angle_gamma  60.00000
_cell_volume       78.98054
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.09370 0.09370 0.71891 1.00000
  Ce2 Ce 0.90630 0.90630 0.28109 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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